! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S    1.8419915183  -1.4267119808   1.3143568242
O    1.8372709175  -0.5776700640   2.4830632580
O    2.3724408599  -2.7655074914   1.4181013321
O    1.5493357702   2.7917200548  -0.7526553081
O    0.5680617271   1.4513895848   0.7455917807
O    0.7592330035  -2.6117055419  -1.1091487846
O   -2.9670524158   0.9524500582   2.4743071967
O   -5.1530051371   0.6396774967  -1.6063031135
N    3.6965936691  -1.1037767210  -0.7067362780
N    0.2696666146  -1.4850032650   0.7985805835
N    4.1476341330  -0.2371358417  -1.6029915242
N   -1.2860459448  -1.6777134004  -0.9198810835
N   -2.1198942650  -0.3795836385   0.8177468526
N   -3.2216556352  -0.5351428997  -1.2636010583
C    2.6706139305  -0.5918455207  -0.0033367570
C    2.4486593250   0.6941620219  -0.4791649884
C    3.4115922015   0.8469542530  -1.4820863437
C    4.3101460445  -2.4195512836  -0.6531423199
C    1.4240304526   1.6611416517  -0.0797212303
C   -0.0338272930  -1.9711042109  -0.4494304408
C    0.5938801141   3.8368975273  -0.4945594793
C   -2.2476980057  -0.8202520913  -0.4202152270
C    0.9505609856   5.0094398844  -1.3705137849
C   -3.0490494278   0.4690105868   1.2472048758
C   -4.1473344887   0.3026729895  -0.8171294846
C   -4.1141633505   0.8608830659   0.4549551899
C   -1.9021000771   0.5248939338   3.3212344286
C   -5.2167036969   0.0940888034  -2.9219302799
H    3.5892138697   1.6997311454  -2.1167197077
H   -0.4172456834  -0.8554024867   1.2402974566
H    3.5790603727  -3.1919574743  -0.8692309878
H    4.7697957544  -2.5999553479   0.3133203130
H    5.0786716192  -2.4351470691  -1.4173266962
H    0.6303919916   4.1123626968   0.5606818476
H   -0.4108529517   3.4728078482  -0.7163831486
H    0.9075513794   4.7514125891  -2.4285768398
H    0.2352000624   5.8121425865  -1.1943873714
H    1.9447784254   5.3940912381  -1.1436818934
H   -4.8712380357   1.5471229092   0.8046015561
H   -0.9320818171   0.8412323825   2.9382906785
H   -2.0762197366   1.0096022630   4.2775872552
H   -1.9094361377  -0.5554227675   3.4651580714
H   -6.1049440538   0.5260683214  -3.3742189169
H   -4.3447973943   0.3667707043  -3.5154403703
H   -5.3164544320  -0.9906814285  -2.9037810181
H   -1.4653584505  -2.0197193739  -1.8549569965
*